[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Mofrad, Amir Mehdi (MU-Student)]

I actually didn't quite understand your question "did you prepare the file on Linux?"  My operating system is Linux and besides the examples, I could run a couple of scf calculations on siliconbefore. 

Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri

________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
Sent: Friday, October 16, 2015 3:05 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PWscf_ERROR_5010  PLEASE_HELP

Dear Amir,

   Oh well, then I would check if there are some special characters
(strange carriage returns, did you prepare the file on Linux? Otherwise
'dos2unix' might help). Or I would start from the examples that work and
see when things start to go wrong.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:

> No, again the same problem.
>
> Amir M. Mofrad
> Graduate Research Assistant
> Chemical Engineering Department
> University of Missouri
>
> ________________________________________
> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Sent: Friday, October 16, 2015 2:57 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] PWscf_ERROR_5010  PLEASE_HELP
>
> Dear Amir,
>
>   Hmm, strange; what about 'pw.x -in sod.scf.in'?
>
>     Greetings,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
> On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:
>
>> Thank you for your reply. I changed the ntype to ntyp and also put {automatic} next to the K_POINTS card (with one space). However,  I still get the same problem. The way I run is as follows:
>> pw.x <sod.scf.in > sod.scf.out
>>
>> Amir M. Mofrad
>> Graduate Research Assistant
>> Chemical Engineering Department
>> University of Missouri
>>
>> ________________________________________
>> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
>> Sent: Friday, October 16, 2015 2:45 PM
>> To: PWSCF Forum
>> Subject: Re: [Pw_forum] PWscf_ERROR_5010  PLEASE_HELP
>>
>> Dear Amir,
>>
>>   There are a couple of small problems in your input ('ntyp', not 'ntyp',
>> the default mode for k points in 'tpiba', you shoudl add 'automatic' after
>> 'K_POINTS'), but as such I have no problem in reading the namelist
>> 'control'; thus a question, how did you try to start pw.x?
>>
>>     Greetings from Paris,
>>
>>        apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>>
>>
>> On Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:
>>
>>>
>>> To whom it may concern,
>>>
>>>
>>> I am a new user to Quantum Espresso and I am willing to do some DFT calculations and vibrational frequency calculations on zeolite (which has a crystalline structure). When I
>>> run my Pw file I got the following error. I looked for the error everywhere on the internet and I was not able to solve it. I should say that my operating system is Linux and I
>>> could run all the examples of QE that have come with the installation. I also provide my input file below.
>>>
>>>
>>>
>>> ERROR:
>>>
>>>
>>>  task #         0
>>>      from  read_namelists  : error #      5010
>>>       reading namelist control
>>>
>>>
>>>
>>>
>>>
>>> INPUT FILE :
>>>
>>>
>>> &control
>>>   calculation='scf',
>>>   prefix='sod',
>>>   verbosity='high',
>>>   pseudo_dir='../../pseudo',
>>>   outdir='./',
>>> /
>>>
>>> &system
>>>   ibrav=1
>>>   ntype=2
>>>   nat=3
>>>   a=8.848
>>>   ecutwfc=20
>>> /
>>>
>>> &electrons
>>>   mixing_beta=0.7
>>> /
>>>
>>>
>>> ATOMIC_SPECIES
>>> Si 28.086 Si.pbe-rrkj.UPF
>>> O  16.00 O.pbe-rrkjus.UPF
>>>
>>> ATOMIC_POSITIONS {crystal}
>>> Si 0.25 0.0 0.5
>>> Si 0.25 0.5 0.0
>>> O 0.1366 0.4338 0.1490
>>>
>>> K_POINTS
>>> 6 6 6 1 1 1
>>>
>>>
>>>
>>> I would really appreciate it if you would help me.
>>>
>>>
>>> Best regards,
>>>
>>>
>>>
>>> Amir M. Mofrad
>>>
>>> Graduate Research Assistant
>>>
>>> Chemical Engineering Department
>>>
>>> University of Missouri
>>>
>>>
>>>
>>
>